N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide

C17H19N3O3 — CID 175081852

IUPACN-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide
SMILESCNC(=O)C(Cc1ccc(C)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3/c1-12-7-9-13(10-8-12)11-15(17(21)18-2)19-14-5-3-4-6-16(14)20(22)23/h3-10,15,19H,11H2,1-2H3,(H,18,21)
InChIKeyMHHUOSWHEZRDEY-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.67
Rot. Bonds6

About N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide

N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide (PubChem CID 175081852) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide
PubChem CID175081852
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide
SMILESCNC(=O)C(Cc1ccc(C)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3/c1-12-7-9-13(10-8-12)11-15(17(21)18-2)19-14-5-3-4-6-16(14)20(22)23/h3-10,15,19H,11H2,1-2H3,(H,18,21)
InChIKeyMHHUOSWHEZRDEY-UHFFFAOYSA-N
XLogP2.67
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
CID 156674405
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide
CID 71908166
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
CID 32806144
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide?
The IUPAC name of N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide (CID 175081852) is N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide.
What is the SMILES notation for N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide?
The canonical SMILES for N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide is CNC(=O)C(Cc1ccc(C)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide?
The InChIKey is MHHUOSWHEZRDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-7-9-13(10-8-12)11-15(17(21)18-2)19-14-5-3-4-6-16(14)20(22)23/h3-10,15,19H,11H2,1-2H3,(H,18,21).
What are the key properties of N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide?
N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide has a molecular weight of 313.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide is sourced from PubChem (CID 175081852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).